3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C24H29Cl2N7 — CID 126642156

About 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126642156) has the molecular formula C24H29Cl2N7 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

• Compound Name: 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
• PubChem CID: 126642156
• Molecular Formula: C24H29Cl2N7
• Molecular Weight: 486.45 g/mol
• Exact Mass: 485.19
• IUPAC Name: 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
• SMILES: CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2cc(Cl)ccc21
• InChI: InChI=1S/C24H29Cl2N7/c1-31-15-21(12-16-2-4-18(25)5-3-16)33(14-17-13-19(26)6-7-22(17)31)20-8-10-32(11-9-20)24-28-23(27)29-30-24/h2-7,13,20-21H,8-12,14-15H2,1H3,(H3,27,28,29,30)/t21-/m0/s1
• InChIKey: LTOBNYIXGDLZAY-NRFANRHFSA-N
• XLogP: 4.23
• TPSA: 77.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?

The IUPAC name of 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126642156) is 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

What is the SMILES notation for 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?

The canonical SMILES for 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2cc(Cl)ccc21.

What is the InChIKey of 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?

The InChIKey is LTOBNYIXGDLZAY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29Cl2N7/c1-31-15-21(12-16-2-4-18(25)5-3-16)33(14-17-13-19(26)6-7-22(17)31)20-8-10-32(11-9-20)24-28-23(27)29-30-24/h2-7,13,20-21H,8-12,14-15H2,1H3,(H3,27,28,29,30)/t21-/m0/s1.

What are the key properties of 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?

3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 486.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-7-chloro-3-[(4-chlorophenyl)methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126642156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).