2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol

C9H12ClN7O — CID 62863509

IUPAC2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7O/c1-2-6(3-18)13-8-14-7(10)15-9(16-8)17-5-11-4-12-17/h4-6,18H,2-3H2,1H3,(H,13,14,15,16)
InChIKeyIEDITZYWNAILNP-UHFFFAOYSA-N
MW269.70 g/mol
LogP0.29
Rot. Bonds5

About 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol

2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol (PubChem CID 62863509) has the molecular formula C9H12ClN7O and a molecular weight of 269.70 g/mol. Its IUPAC name is 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol
PubChem CID62863509
Molecular FormulaC9H12ClN7O
Molecular Weight269.70 g/mol
Exact Mass269.08
IUPAC Name2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7O/c1-2-6(3-18)13-8-14-7(10)15-9(16-8)17-5-11-4-12-17/h4-6,18H,2-3H2,1H3,(H,13,14,15,16)
InChIKeyIEDITZYWNAILNP-UHFFFAOYSA-N
XLogP0.29
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-3-methylbutan-1-ol
CID 79247433
2-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 80843254
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
CID 106352573
2-[[4-chloro-6-(1-hydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
CID 10708587
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-3-methylbutanamide
CID 106346838
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 62864023
2-N-pentan-3-yl-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80750141
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-N-propan-2-ylacetamide
CID 62864218
3-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 106192337
4-chloro-N-(2-methylsulfanylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 113466848
4-chloro-N-(2-chloroprop-2-enyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 106195533
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]butan-1-ol
CID 80779012

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol (CID 62863509) is 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The InChIKey is IEDITZYWNAILNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7O/c1-2-6(3-18)13-8-14-7(10)15-9(16-8)17-5-11-4-12-17/h4-6,18H,2-3H2,1H3,(H,13,14,15,16).
What are the key properties of 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol?
2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol has a molecular weight of 269.70 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 62863509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).