1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine

C9H18N4S — CID 115682796

IUPAC1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1cnnn1C
InChIInChI=1S/C9H18N4S/c1-4-14-7-8(2)10-5-9-6-11-12-13(9)3/h6,8,10H,4-5,7H2,1-3H3
InChIKeyOHXNMLQRSHOYAV-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.05
Rot. Bonds6

About 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine

1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine (PubChem CID 115682796) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine
PubChem CID115682796
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1cnnn1C
InChIInChI=1S/C9H18N4S/c1-4-14-7-8(2)10-5-9-6-11-12-13(9)3/h6,8,10H,4-5,7H2,1-3H3
InChIKeyOHXNMLQRSHOYAV-UHFFFAOYSA-N
XLogP1.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methyltriazol-4-yl)methyl]oct-7-en-2-amine
CID 115897970
(2S)-3-methyl-2-[(3-methyltriazol-4-yl)methylamino]butan-1-ol
CID 114986524
(1S)-N-[(3-methyltriazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 103739296
(1R)-1-cyclopentyl-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 104865416
N-methyl-2-[(3-methyltriazol-4-yl)methylamino]propanamide
CID 115682453
1-(furan-2-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682172
N-[(3-methyltriazol-4-yl)methyl]hex-5-yn-3-amine
CID 115682761
1-cyclopropyl-N-[(3-methyltriazol-4-yl)methyl]butan-2-amine
CID 115682672
1-(5-chlorothiophen-2-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682250
N-[(1-ethenylpyrazol-4-yl)methyl]-1-ethylsulfanylpropan-2-amine
CID 106937397
1-(2-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682134
1-(2,4-dimethylphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682383

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine (CID 115682796) is 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine is CCSCC(C)NCc1cnnn1C.
What is the InChIKey of 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine?
The InChIKey is OHXNMLQRSHOYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-4-14-7-8(2)10-5-9-6-11-12-13(9)3/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine?
1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine has a molecular weight of 214.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 115682796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).