(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine

C14H14N4OS — CID 97287378

IUPAC(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
SMILESCOc1cccc([C@H](N)c2nc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C14H14N4OS/c1-19-10-5-2-4-9(8-10)12(15)14-16-13(17-18-14)11-6-3-7-20-11/h2-8,12H,15H2,1H3,(H,16,17,18)/t12-/m0/s1
InChIKeyKEBLYAWBYFOGIU-LBPRGKRZSA-N
MW286.36 g/mol
LogP2.59
Rot. Bonds4

About (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine

(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 97287378) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
PubChem CID97287378
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
SMILESCOc1cccc([C@H](N)c2nc(-c3cccs3)n[nH]2)c1
InChIInChI=1S/C14H14N4OS/c1-19-10-5-2-4-9(8-10)12(15)14-16-13(17-18-14)11-6-3-7-20-11/h2-8,12H,15H2,1H3,(H,16,17,18)/t12-/m0/s1
InChIKeyKEBLYAWBYFOGIU-LBPRGKRZSA-N
XLogP2.59
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
CID 97287391
(R)-(4-methylphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287931
(S)-[3-(5-bromofuran-2-yl)-1H-1,2,4-triazol-5-yl]-(3-methoxyphenyl)methanamine
CID 97287404
(1S)-1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
CID 94573698
phenyl-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanol
CID 55111758
5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 131961462
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
5-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55090566
5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 103310053
ethyl 2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)pentanoate
CID 79471994
(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287501
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459

Frequently Asked Questions

What is the IUPAC name of (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine (CID 97287378) is (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine is COc1cccc([C@H](N)c2nc(-c3cccs3)n[nH]2)c1.
What is the InChIKey of (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is KEBLYAWBYFOGIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-19-10-5-2-4-9(8-10)12(15)14-16-13(17-18-14)11-6-3-7-20-11/h2-8,12H,15H2,1H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine?
(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 286.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 97287378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).