N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide

C14H15N7OS — CID 56803793

IUPACN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1n[nH]c(=S)n1C1CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H15N7OS/c22-13(8-1-4-10-11(7-8)17-20-16-10)15-6-5-12-18-19-14(23)21(12)9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,22)(H,19,23)(H,16,17,20)
InChIKeyWFWXZOPLMFXZTR-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.52
Rot. Bonds5

About N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide

N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 56803793) has the molecular formula C14H15N7OS and a molecular weight of 329.39 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID56803793
Molecular FormulaC14H15N7OS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC NameN-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1n[nH]c(=S)n1C1CC1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H15N7OS/c22-13(8-1-4-10-11(7-8)17-20-16-10)15-6-5-12-18-19-14(23)21(12)9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,22)(H,19,23)(H,16,17,20)
InChIKeyWFWXZOPLMFXZTR-UHFFFAOYSA-N
XLogP1.52
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 95179171
(2R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
CID 95179177
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 95179165
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99812071
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
CID 99805745
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 102556768
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
CID 83886046
N-[(3-cyclopropylimidazol-4-yl)methyl]-2H-benzotriazole-5-carboxamide
CID 91773775
trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95179182
N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 56546926
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 98956668

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide (CID 56803793) is N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide is O=C(NCCc1n[nH]c(=S)n1C1CC1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is WFWXZOPLMFXZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7OS/c22-13(8-1-4-10-11(7-8)17-20-16-10)15-6-5-12-18-19-14(23)21(12)9-2-3-9/h1,4,7,9H,2-3,5-6H2,(H,15,22)(H,19,23)(H,16,17,20).
What are the key properties of N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 329.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 56803793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).