(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile

C22H17N7OS — CID 137309150

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile
SMILESCc1nc2c3ccccc3nc(SC(C)/C(O)=C(\C#N)c3nc4ccccc4[nH]3)n2n1
InChIInChI=1S/C22H17N7OS/c1-12(19(30)15(11-23)20-25-17-9-5-6-10-18(17)26-20)31-22-27-16-8-4-3-7-14(16)21-24-13(2)28-29(21)22/h3-10,12,30H,1-2H3,(H,25,26)/b19-15-
InChIKeyKPRKXIBDPAPKPL-CYVLTUHYSA-N
MW427.49 g/mol
LogP4.44
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile (PubChem CID 137309150) has the molecular formula C22H17N7OS and a molecular weight of 427.49 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile
PubChem CID137309150
Molecular FormulaC22H17N7OS
Molecular Weight427.49 g/mol
Exact Mass427.12
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile
SMILESCc1nc2c3ccccc3nc(SC(C)/C(O)=C(\C#N)c3nc4ccccc4[nH]3)n2n1
InChIInChI=1S/C22H17N7OS/c1-12(19(30)15(11-23)20-25-17-9-5-6-10-18(17)26-20)31-22-27-16-8-4-3-7-14(16)21-24-13(2)28-29(21)22/h3-10,12,30H,1-2H3,(H,25,26)/b19-15-
InChIKeyKPRKXIBDPAPKPL-CYVLTUHYSA-N
XLogP4.44
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile 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

(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 135858544
2-(1H-benzimidazol-2-yl)-4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137106962
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pent-2-enenitrile
CID 135721557
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-(2,4-dimethylphenyl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135764347
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pent-2-enenitrile
CID 135702789
(Z)-2-(1H-benzimidazol-2-yl)-4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 137317936
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135702721
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
(Z)-2-(1H-benzimidazol-2-yl)-4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-hydroxypent-2-enenitrile
CID 137294611
(Z)-2-(1H-benzimidazol-2-yl)-4-(1-cyclopentyltetrazol-5-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135883993
N-[4-[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanylphenyl]acetamide
CID 135798294
N,N-diethyl-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]propanamide
CID 134038533

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile (CID 137309150) is (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile is Cc1nc2c3ccccc3nc(SC(C)/C(O)=C(\C#N)c3nc4ccccc4[nH]3)n2n1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile?
The InChIKey is KPRKXIBDPAPKPL-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H17N7OS/c1-12(19(30)15(11-23)20-25-17-9-5-6-10-18(17)26-20)31-22-27-16-8-4-3-7-14(16)21-24-13(2)28-29(21)22/h3-10,12,30H,1-2H3,(H,25,26)/b19-15-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile has a molecular weight of 427.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]pent-2-enenitrile is sourced from PubChem (CID 137309150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).