(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine

C15H20N4S — CID 23913341

IUPAC(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine
SMILESC=CCSc1nnc([C@H](C)N)n1Cc1ccc(C)cc1
InChIInChI=1S/C15H20N4S/c1-4-9-20-15-18-17-14(12(3)16)19(15)10-13-7-5-11(2)6-8-13/h4-8,12H,1,9-10,16H2,2-3H3/t12-/m0/s1
InChIKeyQIWKCXOYOSDKHW-LBPRGKRZSA-N
MW288.42 g/mol
LogP2.93
Rot. Bonds6

About (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine

(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 23913341) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID23913341
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine
SMILESC=CCSc1nnc([C@H](C)N)n1Cc1ccc(C)cc1
InChIInChI=1S/C15H20N4S/c1-4-9-20-15-18-17-14(12(3)16)19(15)10-13-7-5-11(2)6-8-13/h4-8,12H,1,9-10,16H2,2-3H3/t12-/m0/s1
InChIKeyQIWKCXOYOSDKHW-LBPRGKRZSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 19717278
1-[4-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 23883385
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19637370
3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 2745525
4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 126101536
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590
2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 23800373
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013608

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine (CID 23913341) is (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine is C=CCSc1nnc([C@H](C)N)n1Cc1ccc(C)cc1.
What is the InChIKey of (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is QIWKCXOYOSDKHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4S/c1-4-9-20-15-18-17-14(12(3)16)19(15)10-13-7-5-11(2)6-8-13/h4-8,12H,1,9-10,16H2,2-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine?
(1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 288.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(4-methylphenyl)methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 23913341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).