N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide

C16H21N5OS — CID 51073660

IUPACN-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(Cc1cccnc1)C1CC1
InChIInChI=1S/C16H21N5OS/c1-2-4-14-18-19-16(23)21(14)11-15(22)20(13-6-7-13)10-12-5-3-8-17-9-12/h3,5,8-9,13H,2,4,6-7,10-11H2,1H3,(H,19,23)
InChIKeyQZTFVNAFZHEQPD-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.48
Rot. Bonds7

About N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide

N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 51073660) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID51073660
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC NameN-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)N(Cc1cccnc1)C1CC1
InChIInChI=1S/C16H21N5OS/c1-2-4-14-18-19-16(23)21(14)11-15(22)20(13-6-7-13)10-12-5-3-8-17-9-12/h3,5,8-9,13H,2,4,6-7,10-11H2,1H3,(H,19,23)
InChIKeyQZTFVNAFZHEQPD-UHFFFAOYSA-N
XLogP2.48
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopropyl-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]methyl]-N-methylbenzamide
CID 33354863
N-cyclopropyl-2-(2-methylbenzimidazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 71943250
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
4-amino-N-cyclopropyl-N-(pyridin-3-ylmethyl)butanamide
CID 54869888
N-cyclopropyl-2-(cyclopropylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 54869938
N-cyclopropyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51314852
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
CID 36608532
2-anilino-N-cyclopropyl-N-(pyridin-3-ylmethyl)acetamide
CID 60937842
N-(pyridin-3-ylmethyl)propanehydrazide
CID 70312825
3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 3499809
N-cyclopropyl-2-morpholin-2-yl-N-(pyridin-3-ylmethyl)acetamide
CID 66428274

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 51073660) is N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)N(Cc1cccnc1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QZTFVNAFZHEQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-2-4-14-18-19-16(23)21(14)11-15(22)20(13-6-7-13)10-12-5-3-8-17-9-12/h3,5,8-9,13H,2,4,6-7,10-11H2,1H3,(H,19,23).
What are the key properties of N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 331.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 51073660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).