N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide

C21H17ClN10O — CID 19269117

About N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19269117) has the molecular formula C21H17ClN10O and a molecular weight of 460.89 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19269117
• Molecular Formula: C21H17ClN10O
• Molecular Weight: 460.89 g/mol
• Exact Mass: 460.13
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccn(Cn2nnc(-c3ccccc3)n2)n1
• InChI: InChI=1S/C21H17ClN10O/c22-17-8-4-5-15(11-17)12-31-13-23-21(28-31)24-20(33)18-9-10-30(26-18)14-32-27-19(25-29-32)16-6-2-1-3-7-16/h1-11,13H,12,14H2,(H,24,28,33)
• InChIKey: RLONVPQGVIWCMC-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 121.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.89
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (CID 19269117) is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccn(Cn2nnc(-c3ccccc3)n2)n1.

What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is RLONVPQGVIWCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN10O/c22-17-8-4-5-15(11-17)12-31-13-23-21(28-31)24-20(33)18-9-10-30(26-18)14-32-27-19(25-29-32)16-6-2-1-3-7-16/h1-11,13H,12,14H2,(H,24,28,33).

What are the key properties of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 460.89 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).