(2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine

C25H27N9 — CID 95305041

IUPAC(2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine
SMILESCc1cnn(C[C@H](C)N(Cc2cnn(-c3ccccc3)n2)Cc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C25H27N9/c1-20-13-26-32(16-20)17-21(2)31(18-22-14-27-33(29-22)24-9-5-3-6-10-24)19-23-15-28-34(30-23)25-11-7-4-8-12-25/h3-16,21H,17-19H2,1-2H3/t21-/m0/s1
InChIKeyYIMDTPLROSKVJY-NRFANRHFSA-N
MW453.55 g/mol
LogP3.44
Rot. Bonds9

About (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine

(2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine (PubChem CID 95305041) has the molecular formula C25H27N9 and a molecular weight of 453.55 g/mol. Its IUPAC name is (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine
PubChem CID95305041
Molecular FormulaC25H27N9
Molecular Weight453.55 g/mol
Exact Mass453.24
IUPAC Name(2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine
SMILESCc1cnn(C[C@H](C)N(Cc2cnn(-c3ccccc3)n2)Cc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C25H27N9/c1-20-13-26-32(16-20)17-21(2)31(18-22-14-27-33(29-22)24-9-5-3-6-10-24)19-23-15-28-34(30-23)25-11-7-4-8-12-25/h3-16,21H,17-19H2,1-2H3/t21-/m0/s1
InChIKeyYIMDTPLROSKVJY-NRFANRHFSA-N
XLogP3.44
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
The IUPAC name of (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine (CID 95305041) is (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine is Cc1cnn(C[C@H](C)N(Cc2cnn(-c3ccccc3)n2)Cc2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
The InChIKey is YIMDTPLROSKVJY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N9/c1-20-13-26-32(16-20)17-21(2)31(18-22-14-27-33(29-22)24-9-5-3-6-10-24)19-23-15-28-34(30-23)25-11-7-4-8-12-25/h3-16,21H,17-19H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine?
(2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine has a molecular weight of 453.55 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpyrazol-1-yl)-N,N-bis[(2-phenyltriazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 95305041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).