2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole

C16H18N4 — CID 10825662

IUPAC2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
SMILESc1ncn(Cc2ccc3[nH]c4c(c3c2)CCCCC4)n1
InChIInChI=1S/C16H18N4/c1-2-4-13-14-8-12(9-20-11-17-10-18-20)6-7-16(14)19-15(13)5-3-1/h6-8,10-11,19H,1-5,9H2
InChIKeyGFWQQMDPXKNIJM-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.08
Rot. Bonds2

About 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole

2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole (PubChem CID 10825662) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
PubChem CID10825662
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
SMILESc1ncn(Cc2ccc3[nH]c4c(c3c2)CCCCC4)n1
InChIInChI=1S/C16H18N4/c1-2-4-13-14-8-12(9-20-11-17-10-18-20)6-7-16(14)19-15(13)5-3-1/h6-8,10-11,19H,1-5,9H2
InChIKeyGFWQQMDPXKNIJM-UHFFFAOYSA-N
XLogP3.08
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6,7,8,9-tetrahydro-5H-carbazol-3-ylmethanamine
CID 3156790
5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 134909136
2-[2-[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 131667422
N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 58978477
4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine
CID 71752093
2-ethoxy-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
CID 107958588
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanamine
CID 42190648
7-(pyrrolidin-2-ylmethyl)-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 117353788
2-amino-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)propanoic acid
CID 117362582
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
6-bromo-2,3,4,9-tetrahydro-1H-carbazole;formamide
CID 143085891
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole?
The IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole (CID 10825662) is 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole.
What is the SMILES notation for 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole?
The canonical SMILES for 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole is c1ncn(Cc2ccc3[nH]c4c(c3c2)CCCCC4)n1.
What is the InChIKey of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole?
The InChIKey is GFWQQMDPXKNIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-2-4-13-14-8-12(9-20-11-17-10-18-20)6-7-16(14)19-15(13)5-3-1/h6-8,10-11,19H,1-5,9H2.
What are the key properties of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole?
2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole has a molecular weight of 266.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole is sourced from PubChem (CID 10825662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).