(6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H19N5O2S — CID 2154153

IUPAC(6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2nc(SCc3ccccc3)nn2[C@@H](c2ccc(O)cc2)[C@@H]1C(N)=O
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/h2-10,16-17,26H,1,11H2,(H2,21,27)(H,22,23,24)/t16-,17+/m1/s1
InChIKeyCPRICJZFLMFCAE-SJORKVTESA-N
MW393.47 g/mol
LogP2.91
Rot. Bonds5

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

(6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2154153) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2154153
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name(6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2nc(SCc3ccccc3)nn2[C@@H](c2ccc(O)cc2)[C@@H]1C(N)=O
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/h2-10,16-17,26H,1,11H2,(H2,21,27)(H,22,23,24)/t16-,17+/m1/s1
InChIKeyCPRICJZFLMFCAE-SJORKVTESA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

(7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726466
2-benzylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5091058
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3503944
2-benzylsulfanyl-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3440597
2-benzylsulfanyl-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4187242
(8aS,9R)-2-benzylsulfanyl-9-(4-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2034941
(7S)-2-benzylsulfanyl-7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711338
(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 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl 2-benzylsulfanyl-5-(chloromethyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930743
7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5107856

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2154153) is (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2nc(SCc3ccccc3)nn2[C@@H](c2ccc(O)cc2)[C@@H]1C(N)=O.
What is the InChIKey of (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CPRICJZFLMFCAE-SJORKVTESA-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/h2-10,16-17,26H,1,11H2,(H2,21,27)(H,22,23,24)/t16-,17+/m1/s1.
What are the key properties of (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2154153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).