3-[4-[(3S)-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

C24H30ClN7 — CID 126641930

IUPAC3-[4-[(3S)-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
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21
InChIInChI=1S/C24H30ClN7/c1-30-16-21(14-17-6-8-19(25)9-7-17)32(15-18-4-2-3-5-22(18)30)20-10-12-31(13-11-20)24-27-23(26)28-29-24/h2-9,20-21H,10-16H2,1H3,(H3,26,27,28,29)/t21-/m0/s1
InChIKeyNUJYYEAMPPTRFU-NRFANRHFSA-N
MW452.01 g/mol
LogP3.57
Rot. Bonds4

About 3-[4-[(3S)-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)-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 126641930) has the molecular formula C24H30ClN7 and a molecular weight of 452.01 g/mol. Its IUPAC name is 3-[4-[(3S)-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 Name3-[4-[(3S)-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 CID126641930
Molecular FormulaC24H30ClN7
Molecular Weight452.01 g/mol
Exact Mass451.23
IUPAC Name3-[4-[(3S)-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
SMILESCN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)Cc2ccccc21
InChIInChI=1S/C24H30ClN7/c1-30-16-21(14-17-6-8-19(25)9-7-17)32(15-18-4-2-3-5-22(18)30)20-10-12-31(13-11-20)24-27-23(26)28-29-24/h2-9,20-21H,10-16H2,1H3,(H3,26,27,28,29)/t21-/m0/s1
InChIKeyNUJYYEAMPPTRFU-NRFANRHFSA-N
XLogP3.57
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.01
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3S)-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 with MolForge

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Related Compounds

1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
CID 118165243
US10208020, Example 58
CID 126642156
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 118165378
3-[4-[(2S,5S)-2,4-bis[(4-chlorophenyl)methyl]-5-methylpiperazin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 145978720
3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267643
3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 14450388
US10208020, Example 56
CID 126642237
2-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-1,2,4-triazol-3-amine
CID 117849230
3-[4-[(3S)-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;2,2,2-trifluoroacetic acid
CID 126641929
11-[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepine
CID 156809620
1-(azepan-1-yl)-4-benzyl-8-chloro-5H-[1,2,4]triazolo[4,3-a]quinazoline
CID 56976891
3-[4-[[3-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 57025975

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-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)-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 126641930) is 3-[4-[(3S)-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)-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)-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)Cc2ccccc21.
What is the InChIKey of 3-[4-[(3S)-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 NUJYYEAMPPTRFU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30ClN7/c1-30-16-21(14-17-6-8-19(25)9-7-17)32(15-18-4-2-3-5-22(18)30)20-10-12-31(13-11-20)24-27-23(26)28-29-24/h2-9,20-21H,10-16H2,1H3,(H3,26,27,28,29)/t21-/m0/s1.
What are the key properties of 3-[4-[(3S)-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)-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 452.01 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-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 126641930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).