2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline

C18H18N6 — CID 167751391

IUPAC2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline
SMILESCc1nc(-c2ccc(C)c(NCc3cc4cnccc4[nH]3)c2)n[nH]1
InChIInChI=1S/C18H18N6/c1-11-3-4-13(18-21-12(2)23-24-18)8-17(11)20-10-15-7-14-9-19-6-5-16(14)22-15/h3-9,20,22H,10H2,1-2H3,(H,21,23,24)
InChIKeyGPWHOMXDBDWZBK-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.58
Rot. Bonds4

About 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline

2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline (PubChem CID 167751391) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline
PubChem CID167751391
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline
SMILESCc1nc(-c2ccc(C)c(NCc3cc4cnccc4[nH]3)c2)n[nH]1
InChIInChI=1S/C18H18N6/c1-11-3-4-13(18-21-12(2)23-24-18)8-17(11)20-10-15-7-14-9-19-6-5-16(14)22-15/h3-9,20,22H,10H2,1-2H3,(H,21,23,24)
InChIKeyGPWHOMXDBDWZBK-UHFFFAOYSA-N
XLogP3.58
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline?
The IUPAC name of 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline (CID 167751391) is 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline?
The canonical SMILES for 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline is Cc1nc(-c2ccc(C)c(NCc3cc4cnccc4[nH]3)c2)n[nH]1.
What is the InChIKey of 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline?
The InChIKey is GPWHOMXDBDWZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-11-3-4-13(18-21-12(2)23-24-18)8-17(11)20-10-15-7-14-9-19-6-5-16(14)22-15/h3-9,20,22H,10H2,1-2H3,(H,21,23,24).
What are the key properties of 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline?
2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline has a molecular weight of 318.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 167751391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).