N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide

C20H17N5OS — CID 60512430

IUPACN-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESN#CC1(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CCSC1
InChIInChI=1S/C20H17N5OS/c21-13-20(11-12-27-14-20)23-19(26)17-22-18(15-7-3-1-4-8-15)25(24-17)16-9-5-2-6-10-16/h1-10H,11-12,14H2,(H,23,26)
InChIKeyLBHJKVKELNHHPW-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.06
Rot. Bonds4

About N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide

N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 60512430) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID60512430
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC NameN-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESN#CC1(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CCSC1
InChIInChI=1S/C20H17N5OS/c21-13-20(11-12-27-14-20)23-19(26)17-22-18(15-7-3-1-4-8-15)25(24-17)16-9-5-2-6-10-16/h1-10H,11-12,14H2,(H,23,26)
InChIKeyLBHJKVKELNHHPW-UHFFFAOYSA-N
XLogP3.06
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 60512430) is N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide is N#CC1(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CCSC1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is LBHJKVKELNHHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c21-13-20(11-12-27-14-20)23-19(26)17-22-18(15-7-3-1-4-8-15)25(24-17)16-9-5-2-6-10-16/h1-10H,11-12,14H2,(H,23,26).
What are the key properties of N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 60512430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).