2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

C9H18N4OS — CID 64806776

IUPAC2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCC(C)NC(C)(CO)CSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-7(2)12-9(3,4-14)5-15-8-10-6-11-13-8/h6-7,12,14H,4-5H2,1-3H3,(H,10,11,13)
InChIKeySTDFYVBRQKQTDG-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.65
Rot. Bonds6

About 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol

2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (PubChem CID 64806776) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
PubChem CID64806776
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
SMILESCC(C)NC(C)(CO)CSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-7(2)12-9(3,4-14)5-15-8-10-6-11-13-8/h6-7,12,14H,4-5H2,1-3H3,(H,10,11,13)
InChIKeySTDFYVBRQKQTDG-UHFFFAOYSA-N
XLogP0.65
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol (CID 64806776) is 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is CC(C)NC(C)(CO)CSc1ncn[nH]1.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
The InChIKey is STDFYVBRQKQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-7(2)12-9(3,4-14)5-15-8-10-6-11-13-8/h6-7,12,14H,4-5H2,1-3H3,(H,10,11,13).
What are the key properties of 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol?
2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol has a molecular weight of 230.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 64806776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).