[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C12H22N4S — CID 82927901

IUPAC[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCC(CC)CSc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H22N4S/c1-3-9(4-2)8-17-12-15-14-11(7-13)16(12)10-5-6-10/h9-10H,3-8,13H2,1-2H3
InChIKeyOGJMBDPGOILRJO-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.60
Rot. Bonds7

About [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 82927901) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID82927901
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCC(CC)CSc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H22N4S/c1-3-9(4-2)8-17-12-15-14-11(7-13)16(12)10-5-6-10/h9-10H,3-8,13H2,1-2H3
InChIKeyOGJMBDPGOILRJO-UHFFFAOYSA-N
XLogP2.60
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 82927901) is [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CCC(CC)CSc1nnc(CN)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OGJMBDPGOILRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-9(4-2)8-17-12-15-14-11(7-13)16(12)10-5-6-10/h9-10H,3-8,13H2,1-2H3.
What are the key properties of [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 254.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82927901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).