3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine

C16H15BrN4S — CID 7691839

IUPAC3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESC[C@H](Sc1nnc(-c2ccccc2Br)n1N)c1ccccc1
InChIInChI=1S/C16H15BrN4S/c1-11(12-7-3-2-4-8-12)22-16-20-19-15(21(16)18)13-9-5-6-10-14(13)17/h2-11H,18H2,1H3/t11-/m0/s1
InChIKeyIWPXGZRKSCWKKS-NSHDSACASA-N
MW375.30 g/mol
LogP4.27
Rot. Bonds4

About 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine

3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 7691839) has the molecular formula C16H15BrN4S and a molecular weight of 375.30 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID7691839
Molecular FormulaC16H15BrN4S
Molecular Weight375.30 g/mol
Exact Mass374.02
IUPAC Name3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
SMILESC[C@H](Sc1nnc(-c2ccccc2Br)n1N)c1ccccc1
InChIInChI=1S/C16H15BrN4S/c1-11(12-7-3-2-4-8-12)22-16-20-19-15(21(16)18)13-9-5-6-10-14(13)17/h2-11H,18H2,1H3/t11-/m0/s1
InChIKeyIWPXGZRKSCWKKS-NSHDSACASA-N
XLogP4.27
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7691861
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358961
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
3-(2-bromophenyl)-5-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55840323
3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 60586238
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4791870
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 41260184
3-(2-bromophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691864
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine (CID 7691839) is 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine is C[C@H](Sc1nnc(-c2ccccc2Br)n1N)c1ccccc1.
What is the InChIKey of 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is IWPXGZRKSCWKKS-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrN4S/c1-11(12-7-3-2-4-8-12)22-16-20-19-15(21(16)18)13-9-5-6-10-14(13)17/h2-11H,18H2,1H3/t11-/m0/s1.
What are the key properties of 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine?
3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 375.30 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 7691839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).