N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C12H17F3N4OS — CID 3891141

IUPACN-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)NC1CCCC1
InChIInChI=1S/C12H17F3N4OS/c1-7(9(20)16-8-5-3-4-6-8)21-11-18-17-10(19(11)2)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,20)
InChIKeyMPWOGBXDSDECRV-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.37
Rot. Bonds4

About N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3891141) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3891141
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC NameN-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(C(F)(F)F)n1C)C(=O)NC1CCCC1
InChIInChI=1S/C12H17F3N4OS/c1-7(9(20)16-8-5-3-4-6-8)21-11-18-17-10(19(11)2)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,20)
InChIKeyMPWOGBXDSDECRV-UHFFFAOYSA-N
XLogP2.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3891141) is N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(C(F)(F)F)n1C)C(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MPWOGBXDSDECRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-7(9(20)16-8-5-3-4-6-8)21-11-18-17-10(19(11)2)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,20).
What are the key properties of N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 322.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3891141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).