(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine

C14H14N4O — CID 97287848

IUPAC(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
SMILESCc1ccc([C@H](N)c2nc(-c3ccco3)n[nH]2)cc1
InChIInChI=1S/C14H14N4O/c1-9-4-6-10(7-5-9)12(15)14-16-13(17-18-14)11-3-2-8-19-11/h2-8,12H,15H2,1H3,(H,16,17,18)/t12-/m0/s1
InChIKeyQUMRWPSYYHZLNC-LBPRGKRZSA-N
MW254.29 g/mol
LogP2.42
Rot. Bonds3

About (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine

(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine (PubChem CID 97287848) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine.

Molecular Properties

Compound Name(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
PubChem CID97287848
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
SMILESCc1ccc([C@H](N)c2nc(-c3ccco3)n[nH]2)cc1
InChIInChI=1S/C14H14N4O/c1-9-4-6-10(7-5-9)12(15)14-16-13(17-18-14)11-3-2-8-19-11/h2-8,12H,15H2,1H3,(H,16,17,18)/t12-/m0/s1
InChIKeyQUMRWPSYYHZLNC-LBPRGKRZSA-N
XLogP2.42
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(4-chlorophenyl)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287710
(R)-(4-methylphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287931
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902674
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287873
3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97287874
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287865
(R)-(4-fluorophenyl)-[3-(2-methylfuran-3-yl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287068
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
3-(furan-2-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 167964392
4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902644
(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287501

Frequently Asked Questions

What is the IUPAC name of (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine?
The IUPAC name of (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine (CID 97287848) is (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine.
What is the SMILES notation for (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine?
The canonical SMILES for (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine is Cc1ccc([C@H](N)c2nc(-c3ccco3)n[nH]2)cc1.
What is the InChIKey of (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine?
The InChIKey is QUMRWPSYYHZLNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N4O/c1-9-4-6-10(7-5-9)12(15)14-16-13(17-18-14)11-3-2-8-19-11/h2-8,12H,15H2,1H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine?
(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine has a molecular weight of 254.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine is sourced from PubChem (CID 97287848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).