2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

C16H21N5OS — CID 3212533

IUPAC2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
SMILESCCCCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1
InChIInChI=1S/C16H21N5OS/c1-2-3-10-21-15(12-6-8-17-9-7-12)19-20-16(21)23-11-14(22)18-13-4-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,18,22)
InChIKeyGXKDCHAHFJBMNR-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.51
Rot. Bonds8

About 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide

2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide (PubChem CID 3212533) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
PubChem CID3212533
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
SMILESCCCCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1
InChIInChI=1S/C16H21N5OS/c1-2-3-10-21-15(12-6-8-17-9-7-12)19-20-16(21)23-11-14(22)18-13-4-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,18,22)
InChIKeyGXKDCHAHFJBMNR-UHFFFAOYSA-N
XLogP2.51
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide (CID 3212533) is 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide is CCCCn1c(SCC(=O)NC2CC2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The InChIKey is GXKDCHAHFJBMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-2-3-10-21-15(12-6-8-17-9-7-12)19-20-16(21)23-11-14(22)18-13-4-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,18,22).
What are the key properties of 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 3212533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).