1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile

C14H14ClN7 — CID 56782023

IUPAC1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile
SMILESCCCCn1nnnc1Cn1nc(C#N)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClN7/c1-2-3-6-21-14(17-19-20-21)9-22-13-5-4-10(15)7-11(13)12(8-16)18-22/h4-5,7H,2-3,6,9H2,1H3
InChIKeyAPQRIGVQKXQLRH-UHFFFAOYSA-N
MW315.77 g/mol
LogP2.40
Rot. Bonds5

About 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile

1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile (PubChem CID 56782023) has the molecular formula C14H14ClN7 and a molecular weight of 315.77 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile
PubChem CID56782023
Molecular FormulaC14H14ClN7
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile
SMILESCCCCn1nnnc1Cn1nc(C#N)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClN7/c1-2-3-6-21-14(17-19-20-21)9-22-13-5-4-10(15)7-11(13)12(8-16)18-22/h4-5,7H,2-3,6,9H2,1H3
InChIKeyAPQRIGVQKXQLRH-UHFFFAOYSA-N
XLogP2.40
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile (CID 56782023) is 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile is CCCCn1nnnc1Cn1nc(C#N)c2cc(Cl)ccc21.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile?
The InChIKey is APQRIGVQKXQLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7/c1-2-3-6-21-14(17-19-20-21)9-22-13-5-4-10(15)7-11(13)12(8-16)18-22/h4-5,7H,2-3,6,9H2,1H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile?
1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile has a molecular weight of 315.77 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)methyl]-5-chloroindazole-3-carbonitrile is sourced from PubChem (CID 56782023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).