1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

C14H17F3N4S — CID 97071611

IUPAC1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCc1ccc(CNCc2nnc3n2CCC[C@@H]3C(F)(F)F)s1
InChIInChI=1S/C14H17F3N4S/c1-9-4-5-10(22-9)7-18-8-12-19-20-13-11(14(15,16)17)3-2-6-21(12)13/h4-5,11,18H,2-3,6-8H2,1H3/t11-/m0/s1
InChIKeyVPNUHYSZNNUYFT-NSHDSACASA-N
MW330.38 g/mol
LogP3.38
Rot. Bonds4

About 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine

1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (PubChem CID 97071611) has the molecular formula C14H17F3N4S and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
PubChem CID97071611
Molecular FormulaC14H17F3N4S
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC Name1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
SMILESCc1ccc(CNCc2nnc3n2CCC[C@@H]3C(F)(F)F)s1
InChIInChI=1S/C14H17F3N4S/c1-9-4-5-10(22-9)7-18-8-12-19-20-13-11(14(15,16)17)3-2-6-21(12)13/h4-5,11,18H,2-3,6-8H2,1H3/t11-/m0/s1
InChIKeyVPNUHYSZNNUYFT-NSHDSACASA-N
XLogP3.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The IUPAC name of 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine (CID 97071611) is 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is Cc1ccc(CNCc2nnc3n2CCC[C@@H]3C(F)(F)F)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
The InChIKey is VPNUHYSZNNUYFT-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N4S/c1-9-4-5-10(22-9)7-18-8-12-19-20-13-11(14(15,16)17)3-2-6-21(12)13/h4-5,11,18H,2-3,6-8H2,1H3/t11-/m0/s1.
What are the key properties of 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine?
1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine has a molecular weight of 330.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-N-[[(8S)-8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine is sourced from PubChem (CID 97071611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).