(2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

C5H9ClN4O — CID 126732314

IUPAC(2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESC[C@H](NCl)C(O)c1ncn[nH]1
InChIInChI=1S/C5H9ClN4O/c1-3(9-6)4(11)5-7-2-8-10-5/h2-4,9,11H,1H3,(H,7,8,10)/t3-,4?/m0/s1
InChIKeyYKSUZRHXNCFAKK-WUCPZUCCSA-N
MW176.61 g/mol
LogP-0.03
Rot. Bonds3

About (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol

(2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (PubChem CID 126732314) has the molecular formula C5H9ClN4O and a molecular weight of 176.61 g/mol. Its IUPAC name is (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
PubChem CID126732314
Molecular FormulaC5H9ClN4O
Molecular Weight176.61 g/mol
Exact Mass176.05
IUPAC Name(2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
SMILESC[C@H](NCl)C(O)c1ncn[nH]1
InChIInChI=1S/C5H9ClN4O/c1-3(9-6)4(11)5-7-2-8-10-5/h2-4,9,11H,1H3,(H,7,8,10)/t3-,4?/m0/s1
InChIKeyYKSUZRHXNCFAKK-WUCPZUCCSA-N
XLogP-0.03
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.61
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The IUPAC name of (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol (CID 126732314) is (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The canonical SMILES for (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is C[C@H](NCl)C(O)c1ncn[nH]1.
What is the InChIKey of (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
The InChIKey is YKSUZRHXNCFAKK-WUCPZUCCSA-N. The full InChI is InChI=1S/C5H9ClN4O/c1-3(9-6)4(11)5-7-2-8-10-5/h2-4,9,11H,1H3,(H,7,8,10)/t3-,4?/m0/s1.
What are the key properties of (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol?
(2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol has a molecular weight of 176.61 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloroamino)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol is sourced from PubChem (CID 126732314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).