3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine

C9H18N4S — CID 105182293

IUPAC3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine
SMILESCCCn1nncc1C(N)CCSC
InChIInChI=1S/C9H18N4S/c1-3-5-13-9(7-11-12-13)8(10)4-6-14-2/h7-8H,3-6,10H2,1-2H3
InChIKeyBXIGGUCOEZGKDN-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.44
Rot. Bonds6

About 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine

3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine (PubChem CID 105182293) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine
PubChem CID105182293
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine
SMILESCCCn1nncc1C(N)CCSC
InChIInChI=1S/C9H18N4S/c1-3-5-13-9(7-11-12-13)8(10)4-6-14-2/h7-8H,3-6,10H2,1-2H3
InChIKeyBXIGGUCOEZGKDN-UHFFFAOYSA-N
XLogP1.44
TPSA56.73 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 ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105182268
1-(3-propyltriazol-4-yl)ethanamine
CID 114687009
(1S)-2-methoxy-1-(3-propyltriazol-4-yl)ethanamine
CID 165459865
N',N'-dimethyl-1-(3-propyltriazol-4-yl)ethane-1,2-diamine
CID 114688446
N-methyl-2-methylsulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687560
2-cyclopentylsulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687956
2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688224
2-(cyclohexen-1-yl)-1-(3-propyltriazol-4-yl)ethanamine
CID 114689134
(3-ethyl-1-methylpyrazol-4-yl)-(3-propyltriazol-4-yl)methanamine
CID 102812830
(5-methylpyrimidin-2-yl)-(3-propyltriazol-4-yl)methanamine
CID 114688940
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688248
2-(2,3-difluorophenyl)-1-(3-propyltriazol-4-yl)ethanamine
CID 105038776

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine (CID 105182293) is 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine is CCCn1nncc1C(N)CCSC.
What is the InChIKey of 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine?
The InChIKey is BXIGGUCOEZGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-3-5-13-9(7-11-12-13)8(10)4-6-14-2/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine?
3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine has a molecular weight of 214.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine is sourced from PubChem (CID 105182293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).