N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C27H28N8S — CID 125115087

IUPACN-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCc1cccc(Cn2nc(CNCCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C27H28N8S/c1-21-10-8-11-22(18-21)20-34-30-25(26(31-34)23-12-4-2-5-13-23)19-28-16-9-17-36-27-29-32-33-35(27)24-14-6-3-7-15-24/h2-8,10-15,18,28H,9,16-17,19-20H2,1H3
InChIKeyKXRHWNORBBYLTP-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.55
Rot. Bonds11

About N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 125115087) has the molecular formula C27H28N8S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID125115087
Molecular FormulaC27H28N8S
Molecular Weight496.64 g/mol
Exact Mass496.22
IUPAC NameN-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCc1cccc(Cn2nc(CNCCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C27H28N8S/c1-21-10-8-11-22(18-21)20-34-30-25(26(31-34)23-12-4-2-5-13-23)19-28-16-9-17-36-27-29-32-33-35(27)24-14-6-3-7-15-24/h2-8,10-15,18,28H,9,16-17,19-20H2,1H3
InChIKeyKXRHWNORBBYLTP-UHFFFAOYSA-N
XLogP4.55
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 125114203
N-methyl-N'-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114510
5-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124800402
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124800161
N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
(2S)-1-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124801639
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 125115155
N-[(3-chloro-4-propoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 29222530
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530316

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 125115087) is N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is Cc1cccc(Cn2nc(CNCCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is KXRHWNORBBYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8S/c1-21-10-8-11-22(18-21)20-34-30-25(26(31-34)23-12-4-2-5-13-23)19-28-16-9-17-36-27-29-32-33-35(27)24-14-6-3-7-15-24/h2-8,10-15,18,28H,9,16-17,19-20H2,1H3.
What are the key properties of N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 496.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 125115087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).