(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H17ClFN5OS — CID 136711336

IUPAC(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2ccc(Cl)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H17ClFN5OS/c1-11-16(18(23)28)17(12-6-8-14(21)9-7-12)27-19(24-11)25-20(26-27)29-10-13-4-2-3-5-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m0/s1
InChIKeyHUHBLMGZKJHORG-KRWDZBQOSA-N
MW429.91 g/mol
LogP4.14
Rot. Bonds5

About (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136711336) has the molecular formula C20H17ClFN5OS and a molecular weight of 429.91 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136711336
Molecular FormulaC20H17ClFN5OS
Molecular Weight429.91 g/mol
Exact Mass429.08
IUPAC Name(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@H](c2ccc(Cl)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H17ClFN5OS/c1-11-16(18(23)28)17(12-6-8-14(21)9-7-12)27-19(24-11)25-20(26-27)29-10-13-4-2-3-5-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m0/s1
InChIKeyHUHBLMGZKJHORG-KRWDZBQOSA-N
XLogP4.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793490
2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3503944
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136780772
(7S)-2-[(2-fluorophenyl)methylsulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1193842
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1193816
ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878319
1-[7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135663072
2-benzylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5091058
ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792339
(7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726482
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610760
prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792392

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136711336) is (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@H](c2ccc(Cl)cc2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HUHBLMGZKJHORG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClFN5OS/c1-11-16(18(23)28)17(12-6-8-14(21)9-7-12)27-19(24-11)25-20(26-27)29-10-13-4-2-3-5-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)/t17-/m0/s1.
What are the key properties of (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136711336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).