(7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H21Cl2N5O2 — CID 136712859

IUPAC(7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)n2ncnc2N1
InChIInChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-20-7-3-2-4-8-20)24(33-26(31-16)29-15-30-33)17-6-5-9-21(12-17)35-14-18-10-11-19(27)13-22(18)28/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m0/s1
InChIKeyWCCFWFQMWJBFJG-DEOSSOPVSA-N
MW506.39 g/mol
LogP6.09
Rot. Bonds6

About (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136712859) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136712859
Molecular FormulaC26H21Cl2N5O2
Molecular Weight506.39 g/mol
Exact Mass505.11
IUPAC Name(7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)n2ncnc2N1
InChIInChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-20-7-3-2-4-8-20)24(33-26(31-16)29-15-30-33)17-6-5-9-21(12-17)35-14-18-10-11-19(27)13-22(18)28/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m0/s1
InChIKeyWCCFWFQMWJBFJG-DEOSSOPVSA-N
XLogP6.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662511
5-methyl-7-(3-phenoxyphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135922233
(7R)-N-(4-methoxyphenyl)-5-methyl-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137151737
butyl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805697
5-methyl-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4141676
(7S)-N-benzyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136713073
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
(7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136713011
propan-2-yl 7-[3-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825873
7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807758
7-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825898

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136712859) is (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(OCc3ccc(Cl)cc3Cl)c2)n2ncnc2N1.
What is the InChIKey of (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WCCFWFQMWJBFJG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c1-16-23(25(34)32-20-7-3-2-4-8-20)24(33-26(31-16)29-15-30-33)17-6-5-9-21(12-17)35-14-18-10-11-19(27)13-22(18)28/h2-13,15,24H,14H2,1H3,(H,32,34)(H,29,30,31)/t24-/m0/s1.
What are the key properties of (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 506.39 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136712859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).