5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile

C16H12BrN5O — CID 67955426

IUPAC5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(nnn3CC3CC3)c2Br)cn1
InChIInChI=1S/C16H12BrN5O/c17-15-14(23-12-4-3-11(7-18)19-8-12)6-5-13-16(15)20-21-22(13)9-10-1-2-10/h3-6,8,10H,1-2,9H2
InChIKeyPROZCSPPEFCXKF-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.66
Rot. Bonds4

About 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile

5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile (PubChem CID 67955426) has the molecular formula C16H12BrN5O and a molecular weight of 370.21 g/mol. Its IUPAC name is 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile
PubChem CID67955426
Molecular FormulaC16H12BrN5O
Molecular Weight370.21 g/mol
Exact Mass369.02
IUPAC Name5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(nnn3CC3CC3)c2Br)cn1
InChIInChI=1S/C16H12BrN5O/c17-15-14(23-12-4-3-11(7-18)19-8-12)6-5-13-16(15)20-21-22(13)9-10-1-2-10/h3-6,8,10H,1-2,9H2
InChIKeyPROZCSPPEFCXKF-UHFFFAOYSA-N
XLogP3.66
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile?
The IUPAC name of 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile (CID 67955426) is 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile?
The canonical SMILES for 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile is N#Cc1ccc(Oc2ccc3c(nnn3CC3CC3)c2Br)cn1.
What is the InChIKey of 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile?
The InChIKey is PROZCSPPEFCXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O/c17-15-14(23-12-4-3-11(7-18)19-8-12)6-5-13-16(15)20-21-22(13)9-10-1-2-10/h3-6,8,10H,1-2,9H2.
What are the key properties of 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile?
5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile has a molecular weight of 370.21 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 67955426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).