(S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol

C13H14F3N3OS — CID 167862096

IUPAC(S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol
SMILESCc1cc(C(F)(F)F)sc1Cn1cc([C@@H](O)C2CC2)nn1
InChIInChI=1S/C13H14F3N3OS/c1-7-4-11(13(14,15)16)21-10(7)6-19-5-9(17-18-19)12(20)8-2-3-8/h4-5,8,12,20H,2-3,6H2,1H3/t12-/m0/s1
InChIKeyKMTLBYBHPJEAKJ-LBPRGKRZSA-N
MW317.34 g/mol
LogP3.16
Rot. Bonds4

About (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol

(S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol (PubChem CID 167862096) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name(S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol
PubChem CID167862096
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol
SMILESCc1cc(C(F)(F)F)sc1Cn1cc([C@@H](O)C2CC2)nn1
InChIInChI=1S/C13H14F3N3OS/c1-7-4-11(13(14,15)16)21-10(7)6-19-5-9(17-18-19)12(20)8-2-3-8/h4-5,8,12,20H,2-3,6H2,1H3/t12-/m0/s1
InChIKeyKMTLBYBHPJEAKJ-LBPRGKRZSA-N
XLogP3.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol?
The IUPAC name of (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol (CID 167862096) is (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol.
What is the SMILES notation for (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol?
The canonical SMILES for (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol is Cc1cc(C(F)(F)F)sc1Cn1cc([C@@H](O)C2CC2)nn1.
What is the InChIKey of (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol?
The InChIKey is KMTLBYBHPJEAKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7-4-11(13(14,15)16)21-10(7)6-19-5-9(17-18-19)12(20)8-2-3-8/h4-5,8,12,20H,2-3,6H2,1H3/t12-/m0/s1.
What are the key properties of (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol?
(S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol has a molecular weight of 317.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclopropyl-[1-[[3-methyl-5-(trifluoromethyl)thiophen-2-yl]methyl]triazol-4-yl]methanol is sourced from PubChem (CID 167862096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).