2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol

C12H22N4OS — CID 104604822

IUPAC2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
SMILESCn1ncnc1SCCCC(C)(CO)NC1CC1
InChIInChI=1S/C12H22N4OS/c1-12(8-17,15-10-4-5-10)6-3-7-18-11-13-9-14-16(11)2/h9-10,15,17H,3-8H2,1-2H3
InChIKeyQQMLUVAEDOGPDQ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.19
Rot. Bonds8

About 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol

2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol (PubChem CID 104604822) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
PubChem CID104604822
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
SMILESCn1ncnc1SCCCC(C)(CO)NC1CC1
InChIInChI=1S/C12H22N4OS/c1-12(8-17,15-10-4-5-10)6-3-7-18-11-13-9-14-16(11)2/h9-10,15,17H,3-8H2,1-2H3
InChIKeyQQMLUVAEDOGPDQ-UHFFFAOYSA-N
XLogP1.19
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol (CID 104604822) is 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol is Cn1ncnc1SCCCC(C)(CO)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
The InChIKey is QQMLUVAEDOGPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-12(8-17,15-10-4-5-10)6-3-7-18-11-13-9-14-16(11)2/h9-10,15,17H,3-8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol?
2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol has a molecular weight of 270.40 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol is sourced from PubChem (CID 104604822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).