N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

C16H21N7 — CID 56900475

IUPACN-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)n1cnnc1CN(C)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H21N7/c1-13(2)22-12-17-19-16(22)11-21(3)9-14-10-23(20-18-14)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3
InChIKeyNQROVEJQRBPGCI-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.07
Rot. Bonds6

About N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine

N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 56900475) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID56900475
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC NameN-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC(C)n1cnnc1CN(C)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C16H21N7/c1-13(2)22-12-17-19-16(22)11-21(3)9-14-10-23(20-18-14)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3
InChIKeyNQROVEJQRBPGCI-UHFFFAOYSA-N
XLogP2.07
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine (CID 56900475) is N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is CC(C)n1cnnc1CN(C)Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is NQROVEJQRBPGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7/c1-13(2)22-12-17-19-16(22)11-21(3)9-14-10-23(20-18-14)15-7-5-4-6-8-15/h4-8,10,12-13H,9,11H2,1-3H3.
What are the key properties of N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine?
N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 311.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1-phenyltriazol-4-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 56900475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).