2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide

C14H19N5OS — CID 42200967

IUPAC2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C14H19N5OS/c1-2-7-15-12(20)10-21-14-17-16-13(18-8-3-4-9-18)19(14)11-5-6-11/h1,11H,3-10H2,(H,15,20)
InChIKeyKSRVXLBQYAKJIL-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.05
Rot. Bonds6

About 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide

2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide (PubChem CID 42200967) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
PubChem CID42200967
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C14H19N5OS/c1-2-7-15-12(20)10-21-14-17-16-13(18-8-3-4-9-18)19(14)11-5-6-11/h1,11H,3-10H2,(H,15,20)
InChIKeyKSRVXLBQYAKJIL-UHFFFAOYSA-N
XLogP1.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylmethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591496
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 42161364
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8631279
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 42022686
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 24591488
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 17437880
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16586058
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42160833

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide (CID 42200967) is 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1nnc(N2CCCC2)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide?
The InChIKey is KSRVXLBQYAKJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-2-7-15-12(20)10-21-14-17-16-13(18-8-3-4-9-18)19(14)11-5-6-11/h1,11H,3-10H2,(H,15,20).
What are the key properties of 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide?
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 305.41 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 42200967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).