4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine

C11H22N4S — CID 64702873

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)Sc1nncn1C
InChIInChI=1S/C11H22N4S/c1-5-6-12-9(2)7-10(3)16-11-14-13-8-15(11)4/h8-10,12H,5-7H2,1-4H3
InChIKeyIVOJXVXQSFAOGX-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.07
Rot. Bonds7

About 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine (PubChem CID 64702873) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine
PubChem CID64702873
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)Sc1nncn1C
InChIInChI=1S/C11H22N4S/c1-5-6-12-9(2)7-10(3)16-11-14-13-8-15(11)4/h8-10,12H,5-7H2,1-4H3
InChIKeyIVOJXVXQSFAOGX-UHFFFAOYSA-N
XLogP2.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine (CID 64702873) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine is CCCNC(C)CC(C)Sc1nncn1C.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine?
The InChIKey is IVOJXVXQSFAOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-6-12-9(2)7-10(3)16-11-14-13-8-15(11)4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine has a molecular weight of 242.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpentan-2-amine is sourced from PubChem (CID 64702873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).