1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine

C14H17ClN4 — CID 171690338

IUPAC1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)cc1)Cc1nnc2n1CCC2
InChIInChI=1S/C14H17ClN4/c1-18(9-11-4-6-12(15)7-5-11)10-14-17-16-13-3-2-8-19(13)14/h4-7H,2-3,8-10H2,1H3
InChIKeyXYOFXNOIBRUISL-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine

1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine (PubChem CID 171690338) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
PubChem CID171690338
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)cc1)Cc1nnc2n1CCC2
InChIInChI=1S/C14H17ClN4/c1-18(9-11-4-6-12(15)7-5-11)10-14-17-16-13-3-2-8-19(13)14/h4-7H,2-3,8-10H2,1H3
InChIKeyXYOFXNOIBRUISL-UHFFFAOYSA-N
XLogP2.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111293913
2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide
CID 16588358
1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine
CID 138012809
(3R)-6-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182242
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 95858456
3-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7566011
1-[2-(4-chlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine
CID 111020237
3-bromo-5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzamide
CID 103826579
2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide
CID 61047563
1-[2-(4-chlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111020236
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111283168

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine (CID 171690338) is 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine is CN(Cc1ccc(Cl)cc1)Cc1nnc2n1CCC2.
What is the InChIKey of 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine?
The InChIKey is XYOFXNOIBRUISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-18(9-11-4-6-12(15)7-5-11)10-14-17-16-13-3-2-8-19(13)14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine?
1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine has a molecular weight of 276.77 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine is sourced from PubChem (CID 171690338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).