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

C15H20N4OS — CID 116695627

IUPAC2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESOCC(CCSc1ncn[nH]1)(NC1CC1)c1ccccc1
InChIInChI=1S/C15H20N4OS/c20-10-15(18-13-6-7-13,12-4-2-1-3-5-12)8-9-21-14-16-11-17-19-14/h1-5,11,13,18,20H,6-10H2,(H,16,17,19)
InChIKeySAUPOQLZAFGNBA-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.93
Rot. Bonds8

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

2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (PubChem CID 116695627) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
PubChem CID116695627
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESOCC(CCSc1ncn[nH]1)(NC1CC1)c1ccccc1
InChIInChI=1S/C15H20N4OS/c20-10-15(18-13-6-7-13,12-4-2-1-3-5-12)8-9-21-14-16-11-17-19-14/h1-5,11,13,18,20H,6-10H2,(H,16,17,19)
InChIKeySAUPOQLZAFGNBA-UHFFFAOYSA-N
XLogP1.93
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile
CID 61928374
2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61934753
2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61934754
2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61934963
2-phenyl-2-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61934964
2-(cyclopropylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
CID 61935169
2-(Methylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
CID 64805567
2-(ethylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
CID 64805929
3-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propylamino)propan-1-ol
CID 64805973
2-(methylamino)-2-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
CID 64806143
2-Amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropan-1-ol
CID 64806189
2-phenyl-2-(propylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-ol
CID 64806563

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (CID 116695627) is 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is OCC(CCSc1ncn[nH]1)(NC1CC1)c1ccccc1.
What is the InChIKey of 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The InChIKey is SAUPOQLZAFGNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c20-10-15(18-13-6-7-13,12-4-2-1-3-5-12)8-9-21-14-16-11-17-19-14/h1-5,11,13,18,20H,6-10H2,(H,16,17,19).
What are the key properties of 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol has a molecular weight of 304.42 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is sourced from PubChem (CID 116695627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).