(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine

C13H16N4S — CID 95135165

IUPAC(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
SMILESc1ccc(-n2cncn2)c(CN[C@@H]2CCSC2)c1
InChIInChI=1S/C13H16N4S/c1-2-4-13(17-10-14-9-16-17)11(3-1)7-15-12-5-6-18-8-12/h1-4,9-10,12,15H,5-8H2/t12-/m1/s1
InChIKeyUVUYNXBGKLEERC-GFCCVEGCSA-N
MW260.37 g/mol
LogP1.86
Rot. Bonds4

About (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine

(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine (PubChem CID 95135165) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
PubChem CID95135165
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
SMILESc1ccc(-n2cncn2)c(CN[C@@H]2CCSC2)c1
InChIInChI=1S/C13H16N4S/c1-2-4-13(17-10-14-9-16-17)11(3-1)7-15-12-5-6-18-8-12/h1-4,9-10,12,15H,5-8H2/t12-/m1/s1
InChIKeyUVUYNXBGKLEERC-GFCCVEGCSA-N
XLogP1.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
CID 61168288
N-[2-(1,2,4-triazol-1-yl)phenyl]thian-3-amine
CID 62872900
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(2-cyclopropylphenyl)methyl]thiolan-3-amine
CID 103739395
N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43314018
N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine
CID 103902341
(3R)-N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]thiolan-3-amine
CID 95149374
N'-cyclopentyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]butanediamide
CID 46995343
2-methyl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 63069997
2-[(thian-3-ylamino)methyl]phenol
CID 115676061
N-cyclopropyl-2-(1,2,4-triazol-1-yl)aniline
CID 103439007

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine?
The IUPAC name of (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine (CID 95135165) is (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine.
What is the SMILES notation for (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine?
The canonical SMILES for (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine is c1ccc(-n2cncn2)c(CN[C@@H]2CCSC2)c1.
What is the InChIKey of (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine?
The InChIKey is UVUYNXBGKLEERC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N4S/c1-2-4-13(17-10-14-9-16-17)11(3-1)7-15-12-5-6-18-8-12/h1-4,9-10,12,15H,5-8H2/t12-/m1/s1.
What are the key properties of (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine?
(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine has a molecular weight of 260.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine is sourced from PubChem (CID 95135165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).