1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol

C10H13ClN4O — CID 168637550

IUPAC1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol
SMILESCn1nnc2cc(NCC(O)CCl)ccc21
InChIInChI=1S/C10H13ClN4O/c1-15-10-3-2-7(4-9(10)13-14-15)12-6-8(16)5-11/h2-4,8,12,16H,5-6H2,1H3
InChIKeyXSKSXEFYUQRKOK-UHFFFAOYSA-N
MW240.69 g/mol
LogP0.98
Rot. Bonds4

About 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol

1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol (PubChem CID 168637550) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol
PubChem CID168637550
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol
SMILESCn1nnc2cc(NCC(O)CCl)ccc21
InChIInChI=1S/C10H13ClN4O/c1-15-10-3-2-7(4-9(10)13-14-15)12-6-8(16)5-11/h2-4,8,12,16H,5-6H2,1H3
InChIKeyXSKSXEFYUQRKOK-UHFFFAOYSA-N
XLogP0.98
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol (CID 168637550) is 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol is Cn1nnc2cc(NCC(O)CCl)ccc21.
What is the InChIKey of 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol?
The InChIKey is XSKSXEFYUQRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-15-10-3-2-7(4-9(10)13-14-15)12-6-8(16)5-11/h2-4,8,12,16H,5-6H2,1H3.
What are the key properties of 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol?
1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol has a molecular weight of 240.69 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol is sourced from PubChem (CID 168637550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).