2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol

C9H18N4OS — CID 64806141

IUPAC2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESCCCNC(CO)CCSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-2-4-10-8(6-14)3-5-15-9-11-7-12-13-9/h7-8,10,14H,2-6H2,1H3,(H,11,12,13)
InChIKeyQSJOHJIJVNKVRJ-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.65
Rot. Bonds8

About 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol

2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (PubChem CID 64806141) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
PubChem CID64806141
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESCCCNC(CO)CCSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-2-4-10-8(6-14)3-5-15-9-11-7-12-13-9/h7-8,10,14H,2-6H2,1H3,(H,11,12,13)
InChIKeyQSJOHJIJVNKVRJ-UHFFFAOYSA-N
XLogP0.65
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The IUPAC name of 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (CID 64806141) is 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The canonical SMILES for 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is CCCNC(CO)CCSc1ncn[nH]1.
What is the InChIKey of 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The InChIKey is QSJOHJIJVNKVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-2-4-10-8(6-14)3-5-15-9-11-7-12-13-9/h7-8,10,14H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol has a molecular weight of 230.34 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is sourced from PubChem (CID 64806141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).