2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H19N5O2S — CID 3438489

IUPAC2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C20H19N5O2S/c1-12-16(18(21)27)17(14-7-9-15(26)10-8-14)25-19(22-12)23-20(24-25)28-11-13-5-3-2-4-6-13/h2-10,17,26H,11H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyAZTLLKFQLHGFKX-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.05
Rot. Bonds5

About 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3438489) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3438489
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C20H19N5O2S/c1-12-16(18(21)27)17(14-7-9-15(26)10-8-14)25-19(22-12)23-20(24-25)28-11-13-5-3-2-4-6-13/h2-10,17,26H,11H2,1H3,(H2,21,27)(H,22,23,24)
InChIKeyAZTLLKFQLHGFKX-UHFFFAOYSA-N
XLogP3.05
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790886
1-[7-(4-Hydroxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3146674
7-(4-Ethoxyphenyl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4296186
Ethyl 2-(ethylsulfanyl)-7-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135476847
2-[(2-Fluorobenzyl)thio]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793492
2-[(2-Fluorobenzyl)sulfanyl]-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793494
2-[(2-Fluorobenzyl)thio]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947649
2-{[(2-fluorophenyl)methyl]sulfanyl}-9-(4-methoxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
CID 3468044
2-(Benzylsulfanyl)-7-(4-hydroxyphenyl)-5-methyl-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 3493757
2-(benzylsulfanyl)-7-(4-ethoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3608886
2-{[(2-Fluorophenyl)methyl]sulfanyl}-9-(3-hydroxyphenyl)-6,6-dimethyl-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 4100785
2-(benzylsulfanyl)-7-(3,4-dimethoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4127350

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3438489) is 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc(O)cc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AZTLLKFQLHGFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-16(18(21)27)17(14-7-9-15(26)10-8-14)25-19(22-12)23-20(24-25)28-11-13-5-3-2-4-6-13/h2-10,17,26H,11H2,1H3,(H2,21,27)(H,22,23,24).
What are the key properties of 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3438489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).