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

C16H22N6OS — CID 134068392

IUPACN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)C1CNNC1c1ccccc1
InChIInChI=1S/C16H22N6OS/c1-2-13-19-21-16(24)22(13)9-8-17-15(23)12-10-18-20-14(12)11-6-4-3-5-7-11/h3-7,12,14,18,20H,2,8-10H2,1H3,(H,17,23)(H,21,24)
InChIKeyHPQKZNUVDJNXLP-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.08
Rot. Bonds6

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

N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide (PubChem CID 134068392) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide
PubChem CID134068392
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)C1CNNC1c1ccccc1
InChIInChI=1S/C16H22N6OS/c1-2-13-19-21-16(24)22(13)9-8-17-15(23)12-10-18-20-14(12)11-6-4-3-5-7-11/h3-7,12,14,18,20H,2,8-10H2,1H3,(H,17,23)(H,21,24)
InChIKeyHPQKZNUVDJNXLP-UHFFFAOYSA-N
XLogP1.08
TPSA86.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide
CID 74648805
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-methyl-3-phenylbutanamide
CID 71989810
N-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrazolidine-4-carboxamide
CID 134079697
(E)-N-[2-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 75533951
3-phenyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolidine-4-carboxamide
CID 52975448
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-phenylpyrazolidine-4-carboxamide
CID 74621923
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)cyclopropane-1-carboxamide
CID 102558496
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-phenylpyrazolidine-4-carboxamide
CID 134027884
3-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrazolidine-4-carboxamide
CID 134080169
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 71989811
N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 102558540
3-(4-fluorophenyl)-N-(3-methylbutyl)pyrazolidine-4-carboxamide
CID 75266820

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide?
The IUPAC name of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide (CID 134068392) is N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide?
The canonical SMILES for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide is CCc1n[nH]c(=S)n1CCNC(=O)C1CNNC1c1ccccc1.
What is the InChIKey of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide?
The InChIKey is HPQKZNUVDJNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-2-13-19-21-16(24)22(13)9-8-17-15(23)12-10-18-20-14(12)11-6-4-3-5-7-11/h3-7,12,14,18,20H,2,8-10H2,1H3,(H,17,23)(H,21,24).
What are the key properties of N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide?
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-phenylpyrazolidine-4-carboxamide is sourced from PubChem (CID 134068392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).