[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C15H22N4S — CID 63313046

IUPAC[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCCc1ccc(CSc2nnc(CN)n2C(C)C)cc1
InChIInChI=1S/C15H22N4S/c1-4-12-5-7-13(8-6-12)10-20-15-18-17-14(9-16)19(15)11(2)3/h5-8,11H,4,9-10,16H2,1-3H3
InChIKeyPOALKBDRQMZJJS-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.17
Rot. Bonds6

About [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313046) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313046
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCCc1ccc(CSc2nnc(CN)n2C(C)C)cc1
InChIInChI=1S/C15H22N4S/c1-4-12-5-7-13(8-6-12)10-20-15-18-17-14(9-16)19(15)11(2)3/h5-8,11H,4,9-10,16H2,1-3H3
InChIKeyPOALKBDRQMZJJS-UHFFFAOYSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-propan-2-yl-5-(thiophen-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55205627
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107881791
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112593050
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile
CID 63882735
[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313526
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 55204862
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 63313612
[4-propan-2-yl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 107078006
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 65322969

Frequently Asked Questions

What is the IUPAC name of [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 63313046) is [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CCc1ccc(CSc2nnc(CN)n2C(C)C)cc1.
What is the InChIKey of [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is POALKBDRQMZJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-4-12-5-7-13(8-6-12)10-20-15-18-17-14(9-16)19(15)11(2)3/h5-8,11H,4,9-10,16H2,1-3H3.
What are the key properties of [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 290.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).