N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

C18H23N7 — CID 136568833

IUPACN-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESCCn1cc(CNc2cccc(-c3nnc4n3CCCCC4)c2)nn1
InChIInChI=1S/C18H23N7/c1-2-24-13-16(20-23-24)12-19-15-8-6-7-14(11-15)18-22-21-17-9-4-3-5-10-25(17)18/h6-8,11,13,19H,2-5,9-10,12H2,1H3
InChIKeyUSZQROTXONSIDM-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.89
Rot. Bonds5

About N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (PubChem CID 136568833) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.

Molecular Properties

Compound NameN-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
PubChem CID136568833
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC NameN-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESCCn1cc(CNc2cccc(-c3nnc4n3CCCCC4)c2)nn1
InChIInChI=1S/C18H23N7/c1-2-24-13-16(20-23-24)12-19-15-8-6-7-14(11-15)18-22-21-17-9-4-3-5-10-25(17)18/h6-8,11,13,19H,2-5,9-10,12H2,1H3
InChIKeyUSZQROTXONSIDM-UHFFFAOYSA-N
XLogP2.89
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2331284
14-Fluoro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11715816
5-Ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
CID 44626290
1-Methyl-4-piperidin-4-ylidene-1,4,8,9-tetrahydro-1,5,7a-triaza-cyclopenta[f]azulene
CID 11230971
10-methyl-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11514205
15-Iodo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11523399
5-(1,1-Difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11587778
5-chloro-N-cyclopropyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-15-amine
CID 11602066
15-Fluoro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11622991
9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 44626289
3-fluoro-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 46882102
3,10-dimethyl-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 46882233

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The IUPAC name of N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (CID 136568833) is N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.
What is the SMILES notation for N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The canonical SMILES for N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is CCn1cc(CNc2cccc(-c3nnc4n3CCCCC4)c2)nn1.
What is the InChIKey of N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The InChIKey is USZQROTXONSIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7/c1-2-24-13-16(20-23-24)12-19-15-8-6-7-14(11-15)18-22-21-17-9-4-3-5-10-25(17)18/h6-8,11,13,19H,2-5,9-10,12H2,1H3.
What are the key properties of N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline has a molecular weight of 337.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is sourced from PubChem (CID 136568833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).