N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C9H18N4S — CID 64519754

IUPACN-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCSCCCNCCCc1ncn[nH]1
InChIInChI=1S/C9H18N4S/c1-14-7-3-6-10-5-2-4-9-11-8-12-13-9/h8,10H,2-7H2,1H3,(H,11,12,13)
InChIKeyPYKFJHPCYGOLSE-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.08
Rot. Bonds8

About N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64519754) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64519754
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC NameN-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCSCCCNCCCc1ncn[nH]1
InChIInChI=1S/C9H18N4S/c1-14-7-3-6-10-5-2-4-9-11-8-12-13-9/h8,10H,2-7H2,1H3,(H,11,12,13)
InChIKeyPYKFJHPCYGOLSE-UHFFFAOYSA-N
XLogP1.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547501
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol
CID 81419852
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104770064
N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518387
5-heptadecyl-1H-1,2,4-triazole
CID 558137
N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104575127

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64519754) is N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is CSCCCNCCCc1ncn[nH]1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is PYKFJHPCYGOLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-14-7-3-6-10-5-2-4-9-11-8-12-13-9/h8,10H,2-7H2,1H3,(H,11,12,13).
What are the key properties of N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 214.34 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64519754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).