4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine

C14H15ClN6 — CID 1472733

IUPAC4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine
SMILESCc1nnc(-c2cnn(C)c2N)n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H15ClN6/c1-9-18-19-14(12-7-17-20(2)13(12)16)21(9)8-10-4-3-5-11(15)6-10/h3-7H,8,16H2,1-2H3
InChIKeyKNNCPQQTJKCNDE-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.27
Rot. Bonds3

About 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine

4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine (PubChem CID 1472733) has the molecular formula C14H15ClN6 and a molecular weight of 302.77 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine
PubChem CID1472733
Molecular FormulaC14H15ClN6
Molecular Weight302.77 g/mol
Exact Mass302.10
IUPAC Name4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine
SMILESCc1nnc(-c2cnn(C)c2N)n1Cc1cccc(Cl)c1
InChIInChI=1S/C14H15ClN6/c1-9-18-19-14(12-7-17-20(2)13(12)16)21(9)8-10-4-3-5-11(15)6-10/h3-7H,8,16H2,1-2H3
InChIKeyKNNCPQQTJKCNDE-UHFFFAOYSA-N
XLogP2.27
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine (CID 1472733) is 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine is Cc1nnc(-c2cnn(C)c2N)n1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
The InChIKey is KNNCPQQTJKCNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6/c1-9-18-19-14(12-7-17-20(2)13(12)16)21(9)8-10-4-3-5-11(15)6-10/h3-7H,8,16H2,1-2H3.
What are the key properties of 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine?
4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine has a molecular weight of 302.77 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 1472733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).