N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride

C9H13Cl2N5 — CID 162335175

IUPACN-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
SMILESCNCc1nc(-c2ccncc2)n[nH]1.Cl.Cl
InChIInChI=1S/C9H11N5.2ClH/c1-10-6-8-12-9(14-13-8)7-2-4-11-5-3-7;;/h2-5,10H,6H2,1H3,(H,12,13,14);2*1H
InChIKeyLFGSNYCMXBHKPE-UHFFFAOYSA-N
MW262.14 g/mol
LogP1.43
Rot. Bonds3

About N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride

N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride (PubChem CID 162335175) has the molecular formula C9H13Cl2N5 and a molecular weight of 262.14 g/mol. Its IUPAC name is N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
PubChem CID162335175
Molecular FormulaC9H13Cl2N5
Molecular Weight262.14 g/mol
Exact Mass261.05
IUPAC NameN-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
SMILESCNCc1nc(-c2ccncc2)n[nH]1.Cl.Cl
InChIInChI=1S/C9H11N5.2ClH/c1-10-6-8-12-9(14-13-8)7-2-4-11-5-3-7;;/h2-5,10H,6H2,1H3,(H,12,13,14);2*1H
InChIKeyLFGSNYCMXBHKPE-UHFFFAOYSA-N
XLogP1.43
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 69317898
N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 82569022
2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 11264149
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
1-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82569006
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea
CID 155951877
5-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazine-2-carboxamide
CID 46958783
N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-2-carboxamide
CID 25106890
2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 91760353
2-methoxy-2-phenyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672586
5,6-dimethyl-2-oxo-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyridine-3-carboxamide
CID 70744904

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride?
The IUPAC name of N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride (CID 162335175) is N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride.
What is the SMILES notation for N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride?
The canonical SMILES for N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride is CNCc1nc(-c2ccncc2)n[nH]1.Cl.Cl.
What is the InChIKey of N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride?
The InChIKey is LFGSNYCMXBHKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5.2ClH/c1-10-6-8-12-9(14-13-8)7-2-4-11-5-3-7;;/h2-5,10H,6H2,1H3,(H,12,13,14);2*1H.
What are the key properties of N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride?
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride has a molecular weight of 262.14 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride is sourced from PubChem (CID 162335175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).