2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C12H11ClN8 — CID 80803262

IUPAC2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2cccc(Cl)c2)nc(-n2cncn2)n1
InChIInChI=1S/C12H11ClN8/c13-9-3-1-2-8(4-9)5-16-11-18-10(14)19-12(20-11)21-7-15-6-17-21/h1-4,6-7H,5H2,(H3,14,16,18,19,20)
InChIKeyRKWNCMRDIUBEJX-UHFFFAOYSA-N
MW302.73 g/mol
LogP1.30
Rot. Bonds4

About 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 80803262) has the molecular formula C12H11ClN8 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID80803262
Molecular FormulaC12H11ClN8
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCc2cccc(Cl)c2)nc(-n2cncn2)n1
InChIInChI=1S/C12H11ClN8/c13-9-3-1-2-8(4-9)5-16-11-18-10(14)19-12(20-11)21-7-15-6-17-21/h1-4,6-7H,5H2,(H3,14,16,18,19,20)
InChIKeyRKWNCMRDIUBEJX-UHFFFAOYSA-N
XLogP1.30
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-benzyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80770243
2-N-[(2-fluorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80772989
2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80814258
2-N-[2-(dimethylamino)-2-methylpropyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80812261
2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80835736
2-N-(3-methoxy-2-methylpropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80816652
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 80841727
2-N-[2-[ethyl(methyl)amino]ethyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80832325
[4-(3-chlorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]hydrazine
CID 80924310
2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
CID 83215607
2-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80766436
2-N-(3,4-difluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80736972

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 80803262) is 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(NCc2cccc(Cl)c2)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is RKWNCMRDIUBEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN8/c13-9-3-1-2-8(4-9)5-16-11-18-10(14)19-12(20-11)21-7-15-6-17-21/h1-4,6-7H,5H2,(H3,14,16,18,19,20).
What are the key properties of 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 302.73 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80803262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).